5-tert-butylthiolane-2,4-dione

C8H12O2S — CID 58566330

IUPAC5-tert-butylthiolane-2,4-dione
SMILESCC(C)(C)C1SC(=O)CC1=O
InChIInChI=1S/C8H12O2S/c1-8(2,3)7-5(9)4-6(10)11-7/h7H,4H2,1-3H3
InChIKeyRGUOVTWINQOJOY-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.63
Rot. Bonds

About 5-tert-butylthiolane-2,4-dione

5-tert-butylthiolane-2,4-dione (PubChem CID 58566330) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 5-tert-butylthiolane-2,4-dione.

Molecular Properties

Compound Name5-tert-butylthiolane-2,4-dione
PubChem CID58566330
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name5-tert-butylthiolane-2,4-dione
SMILESCC(C)(C)C1SC(=O)CC1=O
InChIInChI=1S/C8H12O2S/c1-8(2,3)7-5(9)4-6(10)11-7/h7H,4H2,1-3H3
InChIKeyRGUOVTWINQOJOY-UHFFFAOYSA-N
XLogP1.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylthiolane-2,4-dione?
The IUPAC name of 5-tert-butylthiolane-2,4-dione (CID 58566330) is 5-tert-butylthiolane-2,4-dione.
What is the SMILES notation for 5-tert-butylthiolane-2,4-dione?
The canonical SMILES for 5-tert-butylthiolane-2,4-dione is CC(C)(C)C1SC(=O)CC1=O.
What is the InChIKey of 5-tert-butylthiolane-2,4-dione?
The InChIKey is RGUOVTWINQOJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-8(2,3)7-5(9)4-6(10)11-7/h7H,4H2,1-3H3.
What are the key properties of 5-tert-butylthiolane-2,4-dione?
5-tert-butylthiolane-2,4-dione has a molecular weight of 172.25 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylthiolane-2,4-dione is sourced from PubChem (CID 58566330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).